#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202403
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1912
_journal_page_last  o1914
_publ_section_title
;
L-Argininium bis(trifluoroacetate)
;
loop_
_publ_author_name
  'Ramos Silva, Manuela'
  'Paix\~ao, Jose A.'
  'Matos Beja, Ana'
_chemical_formula_moiety  'C6 H16 N4 O2 2+, 2C2 F3 O2 1-'
_chemical_formula_sum  'C10 H16 F6 N4 O6'
_chemical_formula_iupac  'C6 H16 N4 O2 2+, 2C2 F3 O2 1-'
_chemical_formula_weight  402.27
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.8457(9)
_cell_length_b  5.7677(13)
_cell_length_c  14.5035(12)
_cell_angle_alpha  90.00
_cell_angle_beta  95.178(7)
_cell_angle_gamma  90.00
_cell_volume  820.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.629
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C2 0.3387(4) 1.1271(9) 0.9752(3) 0.0616(10) Uani d . 1 . . C
  F1 0.4216(4) 1.0958(8) 0.9110(3) 0.143(2) Uani d . 1 . . F
  F2 0.2754(4) 0.9312(6) 0.9887(3) 0.1064(11) Uani d . 1 . . F
  F3 0.4166(3) 1.1577(9) 1.0540(2) 0.1139(13) Uani d . 1 . . F
  C4 0.1793(4) 1.3462(7) 0.4714(2) 0.0491(8) Uani d D 1 . . C
  F4A 0.2761(9) 1.4485(14) 0.4257(6) 0.084(3) Uani d PD 0.67(3) A 1 F
  F5A 0.1319(15) 1.5163(15) 0.5190(7) 0.089(3) Uani d PD 0.67(3) A 1 F
  F6A 0.0905(9) 1.262(2) 0.4118(7) 0.104(3) Uani d PD 0.67(3) A 1 F
  F4B 0.250(3) 1.509(5) 0.445(2) 0.132(10) Uani d PD 0.33(3) A 2 F
  F5B 0.069(3) 1.431(7) 0.5075(18) 0.120(11) Uani d PD 0.33(3) A 2 F
  F6B 0.121(3) 1.278(4) 0.3912(13) 0.124(9) Uani d PD 0.33(3) A 2 F
  O1 0.2535(3) 1.4434(5) 0.88721(15) 0.0536(6) Uani d . 1 . . O
  O2 0.1533(3) 1.3506(6) 1.01224(18) 0.0637(8) Uani d . 1 . . O
  O3 0.2128(2) 1.1388(5) 0.61293(14) 0.0484(6) Uani d . 1 . . O
  O4 0.3303(3) 1.0341(5) 0.49560(18) 0.0588(7) Uani d . 1 . . O
  O5 1.0189(3) 1.0374(5) 0.7790(2) 0.0580(7) Uani d . 1 . . O
  O6 1.0483(2) 1.3696(5) 0.70705(15) 0.0455(6) Uani d . 1 . . O
  H6 1.0875 1.2878 0.6716 0.068 Uiso calc R 1 . . H
  N1 0.4510(3) 1.6680(6) 0.61175(18) 0.0517(8) Uani d . 1 . . N
  H1A 0.5161 1.5911 0.5903 0.062 Uiso calc R 1 . . H
  H1B 0.4144 1.7829 0.5809 0.062 Uiso calc R 1 . . H
  N2 0.3086(3) 1.7338(6) 0.72389(19) 0.0459(7) Uani d . 1 . . N
  H2A 0.2743 1.8496 0.6926 0.055 Uiso calc R 1 . . H
  H2B 0.2788 1.6984 0.7760 0.055 Uiso calc R 1 . . H
  N3 0.4601(3) 1.4348(6) 0.74195(17) 0.0409(6) Uani d . 1 . . N
  H3 0.4424 1.4291 0.7989 0.049 Uiso calc R 1 . . H
  N4 0.9737(2) 1.6019(5) 0.85628(19) 0.0405(6) Uani d . 1 . . N
  H4A 0.9784 1.6901 0.8063 0.061 Uiso calc R 1 . . H
  H4B 1.0574 1.5756 0.8827 0.061 Uiso calc R 1 . . H
  H4C 0.9248 1.6743 0.8963 0.061 Uiso calc R 1 . . H
  C1 0.2393(3) 1.3269(6) 0.9563(2) 0.0445(8) Uani d . 1 . . C
  C3 0.2473(3) 1.1546(6) 0.5323(2) 0.0398(7) Uani d . 1 A . C
  C5 0.4075(3) 1.6098(6) 0.69182(19) 0.0342(6) Uani d . 1 . . C
  C6 0.5458(3) 1.2497(7) 0.7093(2) 0.0461(8) Uani d . 1 . . C
  H6A 0.5684 1.2869 0.6473 0.055 Uiso calc R 1 . . H
  H6B 0.4943 1.1060 0.7060 0.055 Uiso calc R 1 . . H
  C7 0.6763(3) 1.2140(6) 0.7711(2) 0.0400(7) Uani d . 1 . . C
  H7A 0.7253 1.0833 0.7482 0.048 Uiso calc R 1 . . H
  H7B 0.6536 1.1760 0.8330 0.048 Uiso calc R 1 . . H
  C8 0.7686(3) 1.4251(6) 0.7760(2) 0.0374(6) Uani d . 1 . . C
  H8A 0.7241 1.5505 0.8062 0.045 Uiso calc R 1 . . H
  H8B 0.7822 1.4749 0.7136 0.045 Uiso calc R 1 . . H
  C9 0.9075(3) 1.3774(6) 0.82880(18) 0.0327(6) Uani d . 1 . . C
  H9 0.8940 1.2878 0.8847 0.039 Uiso calc R 1 . . H
  C10 0.9990(3) 1.2405(5) 0.76937(19) 0.0336(6) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C2 0.067(2) 0.059(2) 0.062(2) 0.010(2) 0.0277(18) 0.018(2)
  F1 0.162(3) 0.146(4) 0.139(3) 0.095(3) 0.111(3) 0.077(3)
  F2 0.127(3) 0.0490(16) 0.149(3) 0.0052(18) 0.044(2) 0.0200(19)
  F3 0.0838(18) 0.139(4) 0.112(2) 0.016(2) -0.0277(17) 0.034(3)
  C4 0.0593(19) 0.050(2) 0.0395(15) 0.0033(18) 0.0130(14) 0.0014(16)
  F4A 0.100(4) 0.072(5) 0.088(3) 0.015(3) 0.050(4) 0.047(3)
  F5A 0.137(8) 0.064(4) 0.071(3) 0.054(4) 0.035(5) 0.016(3)
  F6A 0.086(4) 0.125(7) 0.091(5) -0.035(4) -0.049(4) 0.030(5)
  F4B 0.114(13) 0.056(10) 0.21(2) -0.041(10) -0.055(13) 0.053(12)
  F5B 0.142(17) 0.13(2) 0.090(11) 0.104(16) 0.054(13) 0.054(13)
  F6B 0.23(2) 0.088(12) 0.047(6) 0.056(14) -0.019(9) -0.024(7)
  O1 0.0623(14) 0.0557(16) 0.0438(11) -0.0004(13) 0.0107(10) 0.0153(12)
  O2 0.0635(15) 0.0657(19) 0.0667(15) 0.0102(16) 0.0311(13) 0.0180(16)
  O3 0.0533(12) 0.0558(15) 0.0394(10) 0.0159(12) 0.0212(9) 0.0077(11)
  O4 0.0723(16) 0.0508(15) 0.0599(14) 0.0161(14) 0.0418(13) 0.0090(13)
  O5 0.0748(18) 0.0315(12) 0.0724(17) 0.0103(13) 0.0324(14) 0.0063(12)
  O6 0.0559(12) 0.0404(12) 0.0438(11) 0.0131(12) 0.0243(9) 0.0075(10)
  N1 0.0562(15) 0.0546(19) 0.0482(14) 0.0108(15) 0.0262(12) 0.0097(14)
  N2 0.0445(13) 0.0471(16) 0.0494(14) 0.0087(13) 0.0219(11) 0.0127(13)
  N3 0.0405(12) 0.0471(15) 0.0357(11) 0.0046(12) 0.0071(10) 0.0005(12)
  N4 0.0366(12) 0.0316(13) 0.0546(14) 0.0035(11) 0.0107(11) -0.0046(12)
  C1 0.0493(17) 0.0439(19) 0.0406(15) -0.0068(15) 0.0062(13) 0.0088(14)
  C3 0.0410(14) 0.0407(17) 0.0399(14) -0.0031(14) 0.0156(12) 0.0012(14)
  C5 0.0302(11) 0.0372(15) 0.0360(12) -0.0056(12) 0.0072(10) -0.0009(12)
  C6 0.0442(16) 0.0433(19) 0.0501(17) 0.0060(15) 0.0000(13) -0.0090(16)
  C7 0.0402(14) 0.0362(16) 0.0438(15) 0.0005(13) 0.0056(12) 0.0007(14)
  C8 0.0359(13) 0.0347(15) 0.0427(13) 0.0045(12) 0.0093(11) 0.0058(13)
  C9 0.0351(12) 0.0307(13) 0.0340(11) 0.0018(12) 0.0113(10) 0.0015(12)
  C10 0.0353(13) 0.0315(15) 0.0350(13) 0.0045(12) 0.0083(10) 0.0003(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C2 F1 . 1.305(4) ?
  C2 F2 . 1.313(6) ?
  C2 F3 . 1.330(5) ?
  C2 C1 . 1.520(6) ?
  C4 F4B . 1.244(14) ?
  C4 F6A . 1.269(7) ?
  C4 F6B . 1.308(13) ?
  C4 F5A . 1.310(9) ?
  C4 F5B . 1.340(15) ?
  C4 F4A . 1.345(7) ?
  C4 C3 . 1.531(5) ?
  O1 C1 . 1.225(4) yes
  O2 C1 . 1.232(4) yes
  O3 C3 . 1.251(3) yes
  O4 C3 . 1.229(4) yes
  O5 C10 . 1.194(4) ?
  O6 C10 . 1.298(4) ?
  O6 H6 . 0.8200 ?
  N1 C5 . 1.317(4) yes
  N1 H1A . 0.8600 ?
  N1 H1B . 0.8600 ?
  N2 C5 . 1.326(4) yes
  N2 H2A . 0.8600 ?
  N2 H2B . 0.8600 ?
  N3 C5 . 1.322(4) yes
  N3 C6 . 1.466(4) yes
  N3 H3 . 0.8600 ?
  N4 C9 . 1.488(4) yes
  N4 H4A . 0.8900 ?
  N4 H4B . 0.8900 ?
  N4 H4C . 0.8900 ?
  C6 C7 . 1.513(4) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.517(4) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C9 . 1.531(4) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C10 . 1.522(4) ?
  C9 H9 . 0.9800 ?